============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 18 1.000 -13.054 16.973 0.146 -99.200 -91.000 HIS 29 0.900 -0.472 4.609 2.570 -99.200 -91.000 HIS 35 0.900 13.665 -1.831 5.724 -99.200 -91.000 TYR 38 0.840 10.349 -5.453 1.061 -99.200 -91.000 TYR 50 0.840 -5.379 -7.809 -5.613 -99.200 -91.000 TYR 56 0.840 7.574 0.617 -8.383 -99.200 -91.000 PHE 66 1.000 1.595 6.295 -0.670 -99.200 -91.000 HIS 81 0.900 -8.643 -10.942 -2.111 -99.200 -91.000 TRP 88 1.040 -1.078 -12.536 7.333 -99.200 -91.000 TRP6 88 1.020 0.329 -11.874 9.107 -99.200 -91.000 PHE 89 1.000 5.533 -7.596 0.667 -99.200 -91.000 TYR 102 0.840 -0.539 10.948 -1.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4fA15 GLY 1 HA2 0.00 -0.07 0.23 -0.51 4.01 3.66 1x4fA15 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 1x4fA15 SER 2 H 0.00 0.21 0.14 -0.55 8.46 8.27 1x4fA15 SER 2 HA 0.00 0.03 0.42 -0.75 4.49 4.20 1x4fA15 SER 2 HB2 0.00 0.26 0.01 -0.04 3.95 4.19 1x4fA15 SER 2 HB3 0.00 -0.06 -0.15 -0.04 3.93 3.68 1x4fA15 SER 3 H 0.00 0.18 0.18 -0.55 8.46 8.27 1x4fA15 SER 3 HA 0.00 0.19 0.94 -0.75 4.49 4.86 1x4fA15 SER 3 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1x4fA15 SER 3 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 1x4fA15 GLY 4 H 0.00 0.13 0.02 -0.55 8.43 8.03 1x4fA15 GLY 4 HA2 0.00 0.07 0.42 -0.51 4.01 3.99 1x4fA15 GLY 4 HA3 0.00 0.03 0.44 -0.51 4.01 3.98 1x4fA15 SER 5 H 0.00 0.08 0.05 -0.55 8.46 8.04 1x4fA15 SER 5 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 1x4fA15 SER 5 HB2 0.00 -0.00 -0.44 -0.04 3.95 3.47 1x4fA15 SER 5 HB3 0.00 0.04 0.04 -0.04 3.93 3.98 1x4fA15 SER 6 H 0.00 0.22 0.18 -0.55 8.46 8.32 1x4fA15 SER 6 HA 0.00 0.10 0.45 -0.75 4.49 4.30 1x4fA15 SER 6 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1x4fA15 SER 6 HB3 0.00 0.21 -0.22 -0.04 3.93 3.88 1x4fA15 GLY 7 H 0.00 0.21 0.13 -0.55 8.43 8.22 1x4fA15 GLY 7 HA2 0.00 0.17 1.01 -0.51 4.01 4.68 1x4fA15 GLY 7 HA3 0.00 0.03 0.31 -0.51 4.01 3.85 1x4fA15 LYS 8 H 0.00 0.19 0.16 -0.55 8.42 8.22 1x4fA15 LYS 8 HA 0.00 0.18 0.92 -0.75 4.32 4.67 1x4fA15 LYS 8 HB2 0.00 -0.02 -0.05 -0.04 1.87 1.76 1x4fA15 LYS 8 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.71 1x4fA15 LYS 8 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 1x4fA15 LYS 8 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 1x4fA15 LYS 8 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1x4fA15 LYS 8 HD3 0.00 -0.03 -0.11 -0.04 1.68 1.50 1x4fA15 LYS 8 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1x4fA15 LYS 8 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1x4fA15 LYS 9 H -0.00 0.18 0.15 -0.55 8.42 8.20 1x4fA15 LYS 9 HA -0.00 0.25 0.98 -0.75 4.32 4.79 1x4fA15 LYS 9 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 1x4fA15 LYS 9 HB3 -0.01 0.11 0.08 -0.04 1.79 1.93 1x4fA15 LYS 9 HG2 -0.01 0.02 0.09 -0.04 1.46 1.52 1x4fA15 LYS 9 HG3 -0.00 0.05 -0.09 -0.04 1.46 1.38 1x4fA15 LYS 9 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1x4fA15 LYS 9 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1x4fA15 LYS 9 HE2 -0.02 -0.12 0.11 -0.04 2.99 2.93 1x4fA15 LYS 9 HE3 -0.01 0.06 0.07 -0.04 2.99 3.07 1x4fA15 PRO 10 HA -0.00 0.09 0.39 -0.51 4.44 4.41 1x4fA15 PRO 10 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 1x4fA15 PRO 10 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1x4fA15 PRO 10 HG2 -0.01 0.03 0.02 -0.04 2.03 2.04 1x4fA15 PRO 10 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1x4fA15 PRO 10 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 1x4fA15 PRO 10 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 1x4fA15 GLU 11 H -0.01 0.12 -0.48 -0.55 8.60 7.68 1x4fA15 GLU 11 HA -0.01 0.12 0.33 -0.75 4.29 3.98 1x4fA15 GLU 11 HB2 -0.01 -0.03 -0.45 -0.04 2.09 1.57 1x4fA15 GLU 11 HB3 -0.01 -0.01 -0.11 -0.04 1.99 1.81 1x4fA15 GLU 11 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.29 1x4fA15 GLU 11 HG3 -0.01 0.06 0.21 -0.04 2.34 2.56 1x4fA15 GLY 12 H -0.01 0.19 0.04 -0.55 8.43 8.09 1x4fA15 GLY 12 HA2 -0.02 0.03 0.32 -0.51 4.01 3.82 1x4fA15 GLY 12 HA3 -0.02 0.11 0.68 -0.51 4.01 4.27 1x4fA15 LYS 13 H -0.02 0.25 0.04 -0.55 8.42 8.14 1x4fA15 LYS 13 HA -0.01 0.05 0.32 -0.75 4.32 3.92 1x4fA15 LYS 13 HB2 -0.01 -0.00 -0.39 -0.04 1.87 1.43 1x4fA15 LYS 13 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 1x4fA15 LYS 13 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.44 1x4fA15 LYS 13 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1x4fA15 LYS 13 HD2 -0.00 0.07 0.05 -0.04 1.69 1.76 1x4fA15 LYS 13 HD3 -0.00 -0.06 -0.23 -0.04 1.68 1.34 1x4fA15 LYS 13 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1x4fA15 LYS 13 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1x4fA15 PRO 14 HA -0.06 0.07 0.39 -0.51 4.44 4.33 1x4fA15 PRO 14 HB2 -0.13 0.02 0.09 -0.04 2.28 2.22 1x4fA15 PRO 14 HB3 -0.13 0.02 0.05 -0.04 2.02 1.92 1x4fA15 PRO 14 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 1x4fA15 PRO 14 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1x4fA15 PRO 14 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 1x4fA15 PRO 14 HD3 -0.04 0.06 0.03 -0.04 3.65 3.66 1x4fA15 ASP 15 H -0.00 0.31 0.25 -0.55 8.40 8.41 1x4fA15 ASP 15 HA 0.06 0.14 0.59 -0.75 4.63 4.67 1x4fA15 ASP 15 HB2 0.01 0.08 -0.16 -0.04 2.71 2.60 1x4fA15 ASP 15 HB3 0.02 -0.04 0.19 -0.04 2.70 2.84 1x4fA15 GLN 16 H 0.03 0.19 -0.02 -0.55 8.47 8.12 1x4fA15 GLN 16 HA 0.04 0.14 0.90 -0.75 4.36 4.68 1x4fA15 GLN 16 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 1x4fA15 GLN 16 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 1x4fA15 GLN 16 HG2 0.01 -0.01 0.02 -0.04 2.40 2.37 1x4fA15 GLN 16 HG3 0.02 0.03 0.13 -0.04 2.39 2.53 1x4fA15 GLN 16 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.90 1x4fA15 GLN 16 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.67 1x4fA15 LYS 17 H 0.05 0.16 0.11 -0.55 8.42 8.18 1x4fA15 LYS 17 HA 0.06 -0.01 0.35 -0.75 4.32 3.97 1x4fA15 LYS 17 HB2 0.05 0.19 0.04 -0.04 1.87 2.11 1x4fA15 LYS 17 HB3 0.06 -0.01 0.17 -0.04 1.79 1.97 1x4fA15 LYS 17 HG2 0.03 -0.08 -0.11 -0.04 1.46 1.26 1x4fA15 LYS 17 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 1x4fA15 LYS 17 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1x4fA15 LYS 17 HD3 0.03 -0.02 0.07 -0.04 1.68 1.72 1x4fA15 LYS 17 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1x4fA15 LYS 17 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1x4fA15 PHE 18 H 0.12 0.17 -0.03 -0.55 8.34 8.05 1x4fA15 PHE 18 HA -0.01 0.13 0.47 -0.75 4.62 4.45 1x4fA15 PHE 18 HB2 -0.01 0.19 -0.45 -0.04 3.15 2.84 1x4fA15 PHE 18 HB3 -0.01 0.00 -0.24 -0.04 3.06 2.77 1x4fA15 PHE 18 HD2 -0.01 0.10 0.02 -0.04 7.28 7.35 1x4fA15 PHE 18 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 1x4fA15 PHE 18 HZ -0.02 -0.01 0.01 -0.04 7.32 7.25 1x4fA15 ASP 19 H -1.19 0.17 0.05 -0.55 8.40 6.88 1x4fA15 ASP 19 HA -0.38 0.05 0.41 -0.75 4.63 3.96 1x4fA15 ASP 19 HB2 0.00 -0.05 -0.49 -0.04 2.71 2.12 1x4fA15 ASP 19 HB3 -0.05 0.10 0.17 -0.04 2.70 2.87 1x4fA15 GLN 20 H -0.07 0.49 -0.45 -0.55 8.47 7.90 1x4fA15 GLN 20 HA -0.04 -0.11 0.29 -0.75 4.36 3.75 1x4fA15 GLN 20 HB2 -0.10 -0.09 -0.41 -0.04 2.15 1.50 1x4fA15 GLN 20 HB3 -0.08 0.46 0.23 -0.04 2.02 2.59 1x4fA15 GLN 20 HG2 -0.04 -0.14 -0.02 -0.04 2.40 2.16 1x4fA15 GLN 20 HG3 -0.03 -0.15 0.09 -0.04 2.39 2.26 1x4fA15 GLN 20 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 1x4fA15 GLN 20 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 1x4fA15 LYS 21 H -0.02 -0.04 0.12 -0.55 8.42 7.93 1x4fA15 LYS 21 HA -0.02 0.28 0.80 -0.75 4.32 4.62 1x4fA15 LYS 21 HB2 -0.01 -0.09 0.15 -0.04 1.87 1.88 1x4fA15 LYS 21 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.74 1x4fA15 LYS 21 HG2 -0.01 0.10 -0.09 -0.04 1.46 1.42 1x4fA15 LYS 21 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.36 1x4fA15 LYS 21 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1x4fA15 LYS 21 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 1x4fA15 LYS 21 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1x4fA15 LYS 21 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1x4fA15 GLN 22 H -0.02 -0.01 0.13 -0.55 8.47 8.03 1x4fA15 GLN 22 HA -0.01 0.04 0.35 -0.75 4.36 3.98 1x4fA15 GLN 22 HB2 -0.02 -0.07 0.15 -0.04 2.15 2.17 1x4fA15 GLN 22 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 1x4fA15 GLN 22 HG2 -0.01 -0.02 0.10 -0.04 2.40 2.43 1x4fA15 GLN 22 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 1x4fA15 GLN 22 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.94 1x4fA15 GLN 22 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1x4fA15 GLU 23 H -0.03 0.02 -0.31 -0.55 8.60 7.74 1x4fA15 GLU 23 HA -0.02 0.14 0.92 -0.75 4.29 4.59 1x4fA15 GLU 23 HB2 -0.02 -0.09 -0.07 -0.04 2.09 1.87 1x4fA15 GLU 23 HB3 -0.03 0.09 -0.16 -0.04 1.99 1.85 1x4fA15 GLU 23 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.22 1x4fA15 GLU 23 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.27 1x4fA15 LEU 24 H -0.02 -0.05 0.12 -0.55 8.37 7.86 1x4fA15 LEU 24 HA -0.05 0.35 0.93 -0.75 4.35 4.82 1x4fA15 LEU 24 HB2 -0.02 -0.18 0.07 -0.04 1.64 1.47 1x4fA15 LEU 24 HB3 -0.03 0.04 0.00 -0.04 1.64 1.62 1x4fA15 LEU 24 HG -0.02 0.07 -0.57 -0.04 1.64 1.08 1x4fA15 LEU 24 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1x4fA15 LEU 24 HD23 -0.03 0.05 -0.01 -0.04 0.89 0.87 1x4fA15 GLY 25 H -0.01 -0.08 0.12 -0.55 8.43 7.91 1x4fA15 GLY 25 HA2 -0.00 0.01 0.49 -0.51 4.01 4.00 1x4fA15 GLY 25 HA3 -0.01 0.29 0.85 -0.51 4.01 4.64 1x4fA15 ARG 26 H 0.01 0.21 0.15 -0.55 8.46 8.27 1x4fA15 ARG 26 HA 0.02 0.18 0.91 -0.75 4.34 4.69 1x4fA15 ARG 26 HB2 0.02 0.11 0.12 -0.04 1.90 2.11 1x4fA15 ARG 26 HB3 0.02 -0.06 -0.03 -0.04 1.80 1.70 1x4fA15 ARG 26 HG2 0.01 -0.13 -0.22 -0.04 1.67 1.29 1x4fA15 ARG 26 HG3 0.01 0.04 -0.30 -0.04 1.67 1.38 1x4fA15 ARG 26 HD2 0.01 0.12 0.02 -0.04 3.22 3.33 1x4fA15 ARG 26 HD3 0.01 -0.08 -0.09 -0.04 3.22 3.03 1x4fA15 VAL 27 H 0.05 0.34 0.06 -0.55 8.24 8.13 1x4fA15 VAL 27 HA 0.10 0.09 0.71 -0.75 4.13 4.28 1x4fA15 VAL 27 HB 0.13 0.15 0.02 -0.04 2.12 2.38 1x4fA15 VAL 27 HG13 0.34 -0.03 -0.38 -0.04 0.97 0.85 1x4fA15 VAL 27 HG23 0.08 0.13 -0.61 -0.04 0.95 0.50 1x4fA15 ILE 28 H 0.09 0.62 0.03 -0.55 8.25 8.44 1x4fA15 ILE 28 HA 0.04 0.08 0.64 -0.75 4.18 4.18 1x4fA15 ILE 28 HB -0.00 0.06 0.33 -0.04 1.89 2.23 1x4fA15 ILE 28 HG12 -0.00 -0.11 0.02 -0.04 1.49 1.36 1x4fA15 ILE 28 HG13 -0.07 0.01 0.04 -0.04 1.21 1.15 1x4fA15 ILE 28 HG23 -0.10 0.02 -0.18 -0.04 0.93 0.63 1x4fA15 ILE 28 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.74 1x4fA15 HIS 29 H 0.12 0.66 0.43 -0.55 8.41 9.06 1x4fA15 HIS 29 HA -0.41 0.15 0.81 -0.75 4.63 4.43 1x4fA15 HIS 29 HB2 0.11 -0.08 0.12 -0.04 3.26 3.37 1x4fA15 HIS 29 HB3 -0.05 0.07 0.23 -0.04 3.20 3.42 1x4fA15 HIS 29 HD2 0.03 -0.00 -0.06 -0.04 6.97 6.89 1x4fA15 HIS 29 HE1 -0.12 -0.03 -0.07 -0.04 7.75 7.48 1x4fA15 LEU 30 H -0.28 0.68 0.39 -0.55 8.37 8.62 1x4fA15 LEU 30 HA -0.25 0.41 1.09 -0.75 4.35 4.85 1x4fA15 LEU 30 HB2 -0.16 -0.11 0.17 -0.04 1.64 1.49 1x4fA15 LEU 30 HB3 -0.16 0.03 -0.04 -0.04 1.64 1.43 1x4fA15 LEU 30 HG -0.14 -0.01 -0.40 -0.04 1.64 1.05 1x4fA15 LEU 30 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.58 1x4fA15 LEU 30 HD23 -0.18 0.02 -0.17 -0.04 0.89 0.52 1x4fA15 SER 31 H -0.35 0.64 0.27 -0.55 8.46 8.48 1x4fA15 SER 31 HA -0.19 0.16 0.97 -0.75 4.49 4.68 1x4fA15 SER 31 HB2 -0.24 0.02 0.10 -0.04 3.95 3.79 1x4fA15 SER 31 HB3 -0.14 -0.00 0.11 -0.04 3.93 3.86 1x4fA15 ASN 32 H -0.05 0.21 0.24 -0.55 8.53 8.39 1x4fA15 ASN 32 HA -0.01 0.05 0.39 -0.75 4.76 4.43 1x4fA15 ASN 32 HB2 -0.07 -0.12 -0.17 -0.04 2.88 2.48 1x4fA15 ASN 32 HB3 -0.09 0.12 0.47 -0.04 2.79 3.25 1x4fA15 ASN 32 HD21 -0.07 0.06 0.08 -0.04 7.03 7.06 1x4fA15 ASN 32 HD22 -0.04 -0.09 0.03 -0.04 7.74 7.60 1x4fA15 LEU 33 H 0.03 0.34 0.14 -0.55 8.37 8.33 1x4fA15 LEU 33 HA 0.10 0.09 0.51 -0.75 4.35 4.29 1x4fA15 LEU 33 HB2 0.11 0.12 0.03 -0.04 1.64 1.85 1x4fA15 LEU 33 HB3 0.24 -0.05 -0.06 -0.04 1.64 1.72 1x4fA15 LEU 33 HG -0.02 0.04 -0.30 -0.04 1.64 1.32 1x4fA15 LEU 33 HD13 0.03 -0.05 -0.23 -0.04 0.93 0.64 1x4fA15 LEU 33 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.71 1x4fA15 PRO 34 HA 0.09 0.13 0.32 -0.51 4.44 4.47 1x4fA15 PRO 34 HB2 -0.04 -0.23 0.11 -0.04 2.28 2.07 1x4fA15 PRO 34 HB3 -0.11 0.16 0.06 -0.04 2.02 2.09 1x4fA15 PRO 34 HG2 -0.74 -0.10 -0.12 -0.04 2.03 1.03 1x4fA15 PRO 34 HG3 -0.89 0.18 -0.04 -0.04 2.03 1.24 1x4fA15 PRO 34 HD2 0.26 0.03 0.08 -0.04 3.68 4.00 1x4fA15 PRO 34 HD3 0.07 0.23 0.11 -0.04 3.65 4.02 1x4fA15 HIS 35 H 0.21 0.15 0.02 -0.55 8.41 8.25 1x4fA15 HIS 35 HA 0.22 0.05 0.44 -0.75 4.63 4.58 1x4fA15 HIS 35 HB2 0.09 0.16 -0.36 -0.04 3.26 3.12 1x4fA15 HIS 35 HB3 0.06 -0.00 0.16 -0.04 3.20 3.38 1x4fA15 HIS 35 HD2 -0.02 -0.12 0.01 -0.04 6.97 6.79 1x4fA15 HIS 35 HE1 0.01 0.05 0.06 -0.04 7.75 7.82 1x4fA15 SER 36 H 0.41 0.14 0.02 -0.55 8.46 8.49 1x4fA15 SER 36 HA 0.12 0.27 0.79 -0.75 4.49 4.91 1x4fA15 SER 36 HB2 0.10 -0.04 0.10 -0.04 3.95 4.07 1x4fA15 SER 36 HB3 0.08 0.04 0.18 -0.04 3.93 4.19 1x4fA15 GLY 37 H 0.09 0.12 -0.55 -0.55 8.43 7.55 1x4fA15 GLY 37 HA2 -0.05 0.05 0.24 -0.51 4.01 3.74 1x4fA15 GLY 37 HA3 0.03 0.10 0.39 -0.51 4.01 4.01 1x4fA15 TYR 38 H -0.23 -0.06 -0.20 -0.55 8.29 7.25 1x4fA15 TYR 38 HA 0.02 0.21 0.58 -0.75 4.56 4.62 1x4fA15 TYR 38 HB2 0.09 -0.05 0.02 -0.04 3.06 3.08 1x4fA15 TYR 38 HB3 0.01 0.06 -0.08 -0.04 2.98 2.92 1x4fA15 TYR 38 HD2 0.07 -0.07 -0.31 -0.04 7.15 6.79 1x4fA15 TYR 38 HE2 0.05 -0.02 -0.57 -0.04 6.85 6.27 1x4fA15 SER 39 H 0.21 0.12 0.12 -0.55 8.46 8.37 1x4fA15 SER 39 HA 0.02 0.25 0.79 -0.75 4.49 4.79 1x4fA15 SER 39 HB2 0.07 0.01 0.14 -0.04 3.95 4.13 1x4fA15 SER 39 HB3 0.04 -0.11 0.02 -0.04 3.93 3.84 1x4fA15 ASP 40 H 0.04 0.26 0.10 -0.55 8.40 8.26 1x4fA15 ASP 40 HA 0.10 0.10 0.23 -0.75 4.63 4.30 1x4fA15 ASP 40 HB2 -0.17 0.04 -0.12 -0.04 2.71 2.42 1x4fA15 ASP 40 HB3 0.19 0.07 0.05 -0.04 2.70 2.98 1x4fA15 SER 41 H -0.02 0.04 -0.57 -0.55 8.46 7.36 1x4fA15 SER 41 HA -0.16 0.08 0.29 -0.75 4.49 3.94 1x4fA15 SER 41 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1x4fA15 SER 41 HB3 0.00 0.06 -0.06 -0.04 3.93 3.88 1x4fA15 ALA 42 H 0.10 0.33 -0.09 -0.55 8.40 8.19 1x4fA15 ALA 42 HA 0.09 0.03 0.34 -0.75 4.34 4.05 1x4fA15 ALA 42 HB3 0.32 -0.01 0.03 -0.04 1.41 1.72 1x4fA15 VAL 43 H -0.01 0.32 -0.54 -0.55 8.24 7.46 1x4fA15 VAL 43 HA -0.92 0.06 0.40 -0.75 4.13 2.92 1x4fA15 VAL 43 HB -0.06 0.21 0.05 -0.04 2.12 2.28 1x4fA15 VAL 43 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.64 1x4fA15 VAL 43 HG23 0.10 -0.02 -0.14 -0.04 0.95 0.86 1x4fA15 LEU 44 H -0.17 0.51 -0.14 -0.55 8.37 8.02 1x4fA15 LEU 44 HA -0.14 0.09 0.58 -0.75 4.35 4.13 1x4fA15 LEU 44 HB2 -0.16 0.04 0.00 -0.04 1.64 1.49 1x4fA15 LEU 44 HB3 -0.14 -0.03 0.03 -0.04 1.64 1.46 1x4fA15 LEU 44 HG -0.33 0.27 -0.08 -0.04 1.64 1.46 1x4fA15 LEU 44 HD13 -0.67 -0.03 -0.17 -0.04 0.93 0.01 1x4fA15 LEU 44 HD23 -0.25 -0.01 -0.19 -0.04 0.89 0.40 1x4fA15 LYS 45 H -0.13 0.38 -0.34 -0.55 8.42 7.79 1x4fA15 LYS 45 HA -0.02 0.03 0.42 -0.75 4.32 4.00 1x4fA15 LYS 45 HB2 -0.01 0.27 0.19 -0.04 1.87 2.27 1x4fA15 LYS 45 HB3 0.03 0.01 -0.04 -0.04 1.79 1.75 1x4fA15 LYS 45 HG2 0.02 0.00 0.03 -0.04 1.46 1.46 1x4fA15 LYS 45 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.31 1x4fA15 LYS 45 HD2 0.05 -0.09 -0.07 -0.04 1.69 1.53 1x4fA15 LYS 45 HD3 0.08 0.04 0.04 -0.04 1.68 1.80 1x4fA15 LYS 45 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 1x4fA15 LYS 45 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 1x4fA15 LEU 46 H -0.16 0.27 -0.34 -0.55 8.37 7.60 1x4fA15 LEU 46 HA 0.05 0.11 0.41 -0.75 4.35 4.17 1x4fA15 LEU 46 HB2 -0.15 0.02 -0.05 -0.04 1.64 1.42 1x4fA15 LEU 46 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.55 1x4fA15 LEU 46 HG -0.26 0.15 -0.05 -0.04 1.64 1.43 1x4fA15 LEU 46 HD13 -0.30 -0.02 -0.08 -0.04 0.93 0.49 1x4fA15 LEU 46 HD23 -0.60 -0.04 0.06 -0.04 0.89 0.27 1x4fA15 ALA 47 H -0.06 0.19 -0.73 -0.55 8.40 7.25 1x4fA15 ALA 47 HA -0.07 0.18 0.79 -0.75 4.34 4.49 1x4fA15 ALA 47 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.24 1x4fA15 GLU 48 H 0.04 0.18 -0.19 -0.55 8.60 8.08 1x4fA15 GLU 48 HA 0.02 0.04 0.49 -0.75 4.29 4.09 1x4fA15 GLU 48 HB2 0.01 0.17 0.28 -0.04 2.09 2.51 1x4fA15 GLU 48 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 1x4fA15 GLU 48 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1x4fA15 GLU 48 HG3 -0.03 -0.03 -0.21 -0.04 2.34 2.03 1x4fA15 PRO 49 HA -0.04 0.06 0.32 -0.51 4.44 4.27 1x4fA15 PRO 49 HB2 -0.19 0.04 0.02 -0.04 2.28 2.11 1x4fA15 PRO 49 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 1x4fA15 PRO 49 HG2 -0.03 0.08 -0.15 -0.04 2.03 1.89 1x4fA15 PRO 49 HG3 -0.01 0.02 0.02 -0.04 2.03 2.03 1x4fA15 PRO 49 HD2 0.12 0.06 -0.09 -0.04 3.68 3.73 1x4fA15 PRO 49 HD3 0.02 0.08 0.17 -0.04 3.65 3.88 1x4fA15 TYR 50 H 0.17 0.10 -1.34 -0.55 8.29 6.67 1x4fA15 TYR 50 HA -0.05 0.15 0.69 -0.75 4.56 4.59 1x4fA15 TYR 50 HB2 -0.05 0.09 -0.00 -0.04 3.06 3.07 1x4fA15 TYR 50 HB3 -0.04 -0.10 -0.11 -0.04 2.98 2.70 1x4fA15 TYR 50 HD2 -0.07 -0.07 -0.17 -0.04 7.15 6.80 1x4fA15 TYR 50 HE2 -0.14 0.04 -0.19 -0.04 6.85 6.52 1x4fA15 GLY 51 H 0.09 0.55 0.05 -0.55 8.43 8.57 1x4fA15 GLY 51 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1x4fA15 GLY 51 HA3 0.05 -0.13 0.39 -0.51 4.01 3.81 1x4fA15 LYS 52 H 0.02 0.08 0.18 -0.55 8.42 8.14 1x4fA15 LYS 52 HA 0.02 0.11 0.52 -0.75 4.32 4.22 1x4fA15 LYS 52 HB2 0.02 -0.07 0.22 -0.04 1.87 2.00 1x4fA15 LYS 52 HB3 0.02 0.06 -0.03 -0.04 1.79 1.80 1x4fA15 LYS 52 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 1x4fA15 LYS 52 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 1x4fA15 LYS 52 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1x4fA15 LYS 52 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 1x4fA15 LYS 52 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1x4fA15 LYS 52 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1x4fA15 ILE 53 H 0.02 0.19 0.20 -0.55 8.25 8.11 1x4fA15 ILE 53 HA 0.04 0.09 0.42 -0.75 4.18 3.97 1x4fA15 ILE 53 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 1x4fA15 ILE 53 HG12 -0.01 -0.05 -0.10 -0.04 1.49 1.30 1x4fA15 ILE 53 HG13 0.01 0.18 -0.02 -0.04 1.21 1.34 1x4fA15 ILE 53 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.70 1x4fA15 ILE 53 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 1x4fA15 LYS 54 H 0.04 0.43 0.32 -0.55 8.42 8.66 1x4fA15 LYS 54 HA 0.04 0.04 0.46 -0.75 4.32 4.10 1x4fA15 LYS 54 HB2 0.03 0.14 0.10 -0.04 1.87 2.10 1x4fA15 LYS 54 HB3 0.02 -0.03 -0.02 -0.04 1.79 1.72 1x4fA15 LYS 54 HG2 0.02 0.01 0.06 -0.04 1.46 1.50 1x4fA15 LYS 54 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1x4fA15 LYS 54 HD2 0.02 0.16 0.02 -0.04 1.69 1.84 1x4fA15 LYS 54 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 1x4fA15 LYS 54 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1x4fA15 LYS 54 HE3 0.02 -0.06 -0.40 -0.04 2.99 2.50 1x4fA15 ASN 55 H 0.07 0.30 0.04 -0.55 8.53 8.39 1x4fA15 ASN 55 HA 0.07 0.12 0.53 -0.75 4.76 4.73 1x4fA15 ASN 55 HB2 0.02 -0.02 -0.29 -0.04 2.88 2.55 1x4fA15 ASN 55 HB3 0.01 -0.13 -0.02 -0.04 2.79 2.61 1x4fA15 ASN 55 HD21 -0.09 -0.07 0.13 -0.04 7.03 6.95 1x4fA15 ASN 55 HD22 -0.10 0.03 0.07 -0.04 7.74 7.71 1x4fA15 TYR 56 H -0.07 0.29 0.20 -0.55 8.29 8.16 1x4fA15 TYR 56 HA 0.05 0.28 0.99 -0.75 4.56 5.13 1x4fA15 TYR 56 HB2 0.02 -0.00 0.00 -0.04 3.06 3.04 1x4fA15 TYR 56 HB3 0.01 0.00 -0.26 -0.04 2.98 2.69 1x4fA15 TYR 56 HD2 0.02 0.01 -0.26 -0.04 7.15 6.88 1x4fA15 TYR 56 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.72 1x4fA15 ILE 57 H 0.22 0.38 0.21 -0.55 8.25 8.51 1x4fA15 ILE 57 HA -0.13 0.17 0.85 -0.75 4.18 4.31 1x4fA15 ILE 57 HB 0.21 -0.06 0.10 -0.04 1.89 2.10 1x4fA15 ILE 57 HG12 -0.08 0.09 -0.54 -0.04 1.49 0.92 1x4fA15 ILE 57 HG13 -0.08 -0.10 -0.17 -0.04 1.21 0.81 1x4fA15 ILE 57 HG23 0.11 -0.00 -0.20 -0.04 0.93 0.80 1x4fA15 ILE 57 HD13 -0.11 0.03 -0.04 -0.04 0.88 0.73 1x4fA15 LEU 58 H 0.03 0.24 0.07 -0.55 8.37 8.16 1x4fA15 LEU 58 HA 0.12 0.22 1.02 -0.75 4.35 4.96 1x4fA15 LEU 58 HB2 0.22 -0.05 0.05 -0.04 1.64 1.82 1x4fA15 LEU 58 HB3 0.08 0.02 0.10 -0.04 1.64 1.79 1x4fA15 LEU 58 HG 0.12 -0.12 -0.05 -0.04 1.64 1.55 1x4fA15 LEU 58 HD13 0.08 0.03 -0.18 -0.04 0.93 0.82 1x4fA15 LEU 58 HD23 0.16 0.02 -0.17 -0.04 0.89 0.85 1x4fA15 MET 59 H 0.10 0.60 0.25 -0.55 8.47 8.87 1x4fA15 MET 59 HA 0.05 0.11 0.86 -0.75 4.52 4.79 1x4fA15 MET 59 HB2 0.13 0.11 0.11 -0.04 2.15 2.46 1x4fA15 MET 59 HB3 0.08 -0.12 0.03 -0.04 2.03 1.97 1x4fA15 MET 59 HG2 0.06 0.07 -0.10 -0.04 2.63 2.62 1x4fA15 MET 59 HG3 0.15 -0.05 -0.21 -0.04 2.56 2.41 1x4fA15 MET 59 HE3 -0.03 -0.00 -0.09 -0.04 2.10 1.93 1x4fA15 ARG 60 H 0.04 0.22 0.19 -0.55 8.46 8.35 1x4fA15 ARG 60 HA 0.03 0.17 0.59 -0.75 4.34 4.38 1x4fA15 ARG 60 HB2 0.04 -0.01 0.12 -0.04 1.90 2.01 1x4fA15 ARG 60 HB3 0.10 0.06 0.06 -0.04 1.80 1.98 1x4fA15 ARG 60 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 1x4fA15 ARG 60 HG3 -0.09 0.03 -0.00 -0.04 1.67 1.57 1x4fA15 ARG 60 HD2 -0.01 -0.11 -0.46 -0.04 3.22 2.60 1x4fA15 ARG 60 HD3 -0.00 0.05 0.00 -0.04 3.22 3.23 1x4fA15 MET 61 H 0.05 0.00 -0.12 -0.55 8.47 7.86 1x4fA15 MET 61 HA 0.05 0.11 0.35 -0.75 4.52 4.28 1x4fA15 MET 61 HB2 0.06 -0.09 0.09 -0.04 2.15 2.18 1x4fA15 MET 61 HB3 0.05 0.06 0.03 -0.04 2.03 2.12 1x4fA15 MET 61 HG2 0.04 -0.04 0.07 -0.04 2.63 2.65 1x4fA15 MET 61 HG3 0.03 0.07 -0.00 -0.04 2.56 2.62 1x4fA15 MET 61 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 1x4fA15 LYS 62 H 0.08 0.06 -0.10 -0.55 8.42 7.90 1x4fA15 LYS 62 HA 0.06 0.27 0.78 -0.75 4.32 4.68 1x4fA15 LYS 62 HB2 0.09 -0.06 0.06 -0.04 1.87 1.92 1x4fA15 LYS 62 HB3 0.07 0.04 0.18 -0.04 1.79 2.03 1x4fA15 LYS 62 HG2 0.05 0.09 -0.01 -0.04 1.46 1.55 1x4fA15 LYS 62 HG3 0.06 -0.08 -0.11 -0.04 1.46 1.29 1x4fA15 LYS 62 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.65 1x4fA15 LYS 62 HD3 0.07 0.01 0.02 -0.04 1.68 1.73 1x4fA15 LYS 62 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 1x4fA15 LYS 62 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1x4fA15 SER 63 H 0.09 0.25 -0.84 -0.55 8.46 7.40 1x4fA15 SER 63 HA 0.08 0.10 0.31 -0.75 4.49 4.22 1x4fA15 SER 63 HB2 0.09 -0.03 -0.32 -0.04 3.95 3.66 1x4fA15 SER 63 HB3 0.09 -0.10 0.32 -0.04 3.93 4.20 1x4fA15 GLN 64 H 0.07 0.12 -0.12 -0.55 8.47 8.00 1x4fA15 GLN 64 HA -0.03 0.44 1.10 -0.75 4.36 5.12 1x4fA15 GLN 64 HB2 0.15 -0.14 -0.04 -0.04 2.15 2.07 1x4fA15 GLN 64 HB3 0.08 -0.01 0.03 -0.04 2.02 2.08 1x4fA15 GLN 64 HG2 0.04 0.05 -0.04 -0.04 2.40 2.41 1x4fA15 GLN 64 HG3 0.09 0.02 -0.30 -0.04 2.39 2.16 1x4fA15 GLN 64 HE21 0.09 0.08 0.02 -0.04 6.97 7.11 1x4fA15 GLN 64 HE22 0.17 -0.03 -0.01 -0.04 7.69 7.78 1x4fA15 ALA 65 H -0.20 0.42 0.34 -0.55 8.40 8.41 1x4fA15 ALA 65 HA 0.08 0.09 0.79 -0.75 4.34 4.54 1x4fA15 ALA 65 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1x4fA15 PHE 66 H 0.22 0.49 0.31 -0.55 8.34 8.80 1x4fA15 PHE 66 HA 0.10 0.45 0.93 -0.75 4.62 5.34 1x4fA15 PHE 66 HB2 0.01 -0.06 0.03 -0.04 3.15 3.09 1x4fA15 PHE 66 HB3 0.06 -0.01 -0.18 -0.04 3.06 2.90 1x4fA15 PHE 66 HD2 0.06 -0.01 -0.23 -0.04 7.28 7.06 1x4fA15 PHE 66 HE2 -0.20 -0.00 -0.13 -0.04 7.38 7.01 1x4fA15 PHE 66 HZ -0.20 0.00 -0.09 -0.04 7.32 7.00 1x4fA15 ILE 67 H 0.09 0.76 0.24 -0.55 8.25 8.79 1x4fA15 ILE 67 HA 0.15 0.17 1.13 -0.75 4.18 4.87 1x4fA15 ILE 67 HB -0.01 -0.00 0.16 -0.04 1.89 2.00 1x4fA15 ILE 67 HG12 0.06 -0.04 -0.15 -0.04 1.49 1.32 1x4fA15 ILE 67 HG13 0.02 -0.07 -0.26 -0.04 1.21 0.87 1x4fA15 ILE 67 HG23 0.02 0.03 -0.14 -0.04 0.93 0.79 1x4fA15 ILE 67 HD13 -0.11 -0.00 -0.17 -0.04 0.88 0.56 1x4fA15 GLU 68 H 0.10 0.70 0.28 -0.55 8.60 9.13 1x4fA15 GLU 68 HA 0.06 0.11 0.78 -0.75 4.29 4.48 1x4fA15 GLU 68 HB2 0.05 -0.11 0.10 -0.04 2.09 2.09 1x4fA15 GLU 68 HB3 0.05 -0.03 0.25 -0.04 1.99 2.22 1x4fA15 GLU 68 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 1x4fA15 GLU 68 HG3 0.03 0.34 0.14 -0.04 2.34 2.81 1x4fA15 MET 69 H 0.03 0.12 0.15 -0.55 8.47 8.22 1x4fA15 MET 69 HA 0.03 0.10 0.30 -0.75 4.52 4.20 1x4fA15 MET 69 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 1x4fA15 MET 69 HB3 0.03 -0.10 0.05 -0.04 2.03 1.97 1x4fA15 MET 69 HG2 0.00 0.01 0.07 -0.04 2.63 2.67 1x4fA15 MET 69 HG3 0.01 -0.01 -0.13 -0.04 2.56 2.38 1x4fA15 MET 69 HE3 0.05 0.03 -0.10 -0.04 2.10 2.04 1x4fA15 GLU 70 H 0.03 0.13 0.13 -0.55 8.60 8.34 1x4fA15 GLU 70 HA 0.02 0.09 0.49 -0.75 4.29 4.14 1x4fA15 GLU 70 HB2 0.02 0.19 0.34 -0.04 2.09 2.60 1x4fA15 GLU 70 HB3 0.02 -0.15 0.20 -0.04 1.99 2.02 1x4fA15 GLU 70 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1x4fA15 GLU 70 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 1x4fA15 THR 71 H 0.02 0.03 -0.16 -0.55 8.28 7.63 1x4fA15 THR 71 HA 0.01 0.28 0.78 -0.75 4.39 4.71 1x4fA15 THR 71 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1x4fA15 THR 71 HG23 0.01 0.00 -0.24 -0.04 1.22 0.96 1x4fA15 ARG 72 H 0.01 0.23 0.15 -0.55 8.46 8.30 1x4fA15 ARG 72 HA 0.02 0.11 0.47 -0.75 4.34 4.18 1x4fA15 ARG 72 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1x4fA15 ARG 72 HB3 0.01 0.02 0.06 -0.04 1.80 1.86 1x4fA15 ARG 72 HG2 0.01 0.03 -0.07 -0.04 1.67 1.60 1x4fA15 ARG 72 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 1x4fA15 ARG 72 HD2 0.00 0.07 -0.08 -0.04 3.22 3.17 1x4fA15 ARG 72 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1x4fA15 GLU 73 H 0.02 0.09 -0.03 -0.55 8.60 8.13 1x4fA15 GLU 73 HA 0.03 0.10 0.31 -0.75 4.29 3.98 1x4fA15 GLU 73 HB2 0.02 -0.08 0.06 -0.04 2.09 2.06 1x4fA15 GLU 73 HB3 0.02 0.11 -0.03 -0.04 1.99 2.05 1x4fA15 GLU 73 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1x4fA15 GLU 73 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 1x4fA15 ASP 74 H 0.03 -0.03 -0.45 -0.55 8.40 7.41 1x4fA15 ASP 74 HA 0.09 0.19 0.42 -0.75 4.63 4.58 1x4fA15 ASP 74 HB2 0.05 -0.11 0.06 -0.04 2.71 2.67 1x4fA15 ASP 74 HB3 0.10 0.08 -0.35 -0.04 2.70 2.49 1x4fA15 ALA 75 H 0.03 0.30 -0.04 -0.55 8.40 8.14 1x4fA15 ALA 75 HA -0.03 0.03 0.36 -0.75 4.34 3.95 1x4fA15 ALA 75 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 1x4fA15 MET 76 H 0.03 0.70 -0.08 -0.55 8.47 8.57 1x4fA15 MET 76 HA 0.02 -0.04 0.34 -0.75 4.52 4.08 1x4fA15 MET 76 HB2 0.03 0.11 0.02 -0.04 2.15 2.28 1x4fA15 MET 76 HB3 0.03 -0.02 0.01 -0.04 2.03 2.01 1x4fA15 MET 76 HG2 0.02 -0.06 0.05 -0.04 2.63 2.60 1x4fA15 MET 76 HG3 0.02 -0.07 -0.13 -0.04 2.56 2.33 1x4fA15 MET 76 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1x4fA15 ALA 77 H 0.08 0.38 -0.56 -0.55 8.40 7.75 1x4fA15 ALA 77 HA 0.12 -0.03 0.45 -0.75 4.34 4.14 1x4fA15 ALA 77 HB3 0.19 0.03 0.17 -0.04 1.41 1.75 1x4fA15 MET 78 H 0.01 0.48 -0.10 -0.55 8.47 8.31 1x4fA15 MET 78 HA -0.31 0.08 0.49 -0.75 4.52 4.03 1x4fA15 MET 78 HB2 -0.36 0.05 0.19 -0.04 2.15 2.00 1x4fA15 MET 78 HB3 -0.24 -0.09 0.07 -0.04 2.03 1.73 1x4fA15 MET 78 HG2 -2.06 0.08 0.03 -0.04 2.63 0.64 1x4fA15 MET 78 HG3 -0.58 -0.08 -0.07 -0.04 2.56 1.79 1x4fA15 MET 78 HE3 -0.25 -0.02 -0.19 -0.04 2.10 1.60 1x4fA15 VAL 79 H -0.06 0.33 0.03 -0.55 8.24 7.99 1x4fA15 VAL 79 HA -0.04 0.20 0.34 -0.75 4.13 3.87 1x4fA15 VAL 79 HB -0.01 0.03 0.13 -0.04 2.12 2.23 1x4fA15 VAL 79 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.76 1x4fA15 VAL 79 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 1x4fA15 ASP 80 H 0.04 0.37 -0.49 -0.55 8.40 7.77 1x4fA15 ASP 80 HA 0.03 0.01 0.51 -0.75 4.63 4.43 1x4fA15 ASP 80 HB2 0.06 0.26 0.18 -0.04 2.71 3.16 1x4fA15 ASP 80 HB3 0.10 0.06 0.11 -0.04 2.70 2.93 1x4fA15 HIS 81 H 0.21 0.58 0.01 -0.55 8.41 8.66 1x4fA15 HIS 81 HA 0.06 -0.09 0.42 -0.75 4.63 4.27 1x4fA15 HIS 81 HB2 0.20 0.31 0.36 -0.04 3.26 4.09 1x4fA15 HIS 81 HB3 0.12 -0.02 0.03 -0.04 3.20 3.29 1x4fA15 HIS 81 HD2 0.07 0.00 0.07 -0.04 6.97 7.07 1x4fA15 HIS 81 HE1 0.04 -0.04 -0.01 -0.04 7.75 7.70 1x4fA15 CYS 82 H 0.07 0.37 -0.51 -0.55 8.50 7.88 1x4fA15 CYS 82 HA 0.01 0.20 0.62 -0.75 4.58 4.66 1x4fA15 CYS 82 HB2 -0.03 -0.09 0.15 -0.04 2.97 2.95 1x4fA15 CYS 82 HB3 -0.03 0.25 0.20 -0.04 2.97 3.35 1x4fA15 LEU 83 H 0.01 0.36 -0.11 -0.55 8.37 8.08 1x4fA15 LEU 83 HA -0.02 -0.00 0.47 -0.75 4.35 4.05 1x4fA15 LEU 83 HB2 0.00 0.08 0.26 -0.04 1.64 1.94 1x4fA15 LEU 83 HB3 -0.01 -0.08 0.06 -0.04 1.64 1.56 1x4fA15 LEU 83 HG -0.00 0.32 0.23 -0.04 1.64 2.14 1x4fA15 LEU 83 HD13 0.00 -0.05 0.03 -0.04 0.93 0.87 1x4fA15 LEU 83 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.83 1x4fA15 LYS 84 H -0.02 0.42 0.01 -0.55 8.42 8.28 1x4fA15 LYS 84 HA -0.02 0.01 0.48 -0.75 4.32 4.04 1x4fA15 LYS 84 HB2 -0.11 0.04 0.11 -0.04 1.87 1.86 1x4fA15 LYS 84 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.65 1x4fA15 LYS 84 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 1x4fA15 LYS 84 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1x4fA15 LYS 84 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1x4fA15 LYS 84 HD3 -0.03 0.14 -0.13 -0.04 1.68 1.62 1x4fA15 LYS 84 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1x4fA15 LYS 84 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1x4fA15 LYS 85 H -0.07 0.54 -0.05 -0.55 8.42 8.28 1x4fA15 LYS 85 HA -0.00 0.09 0.91 -0.75 4.32 4.56 1x4fA15 LYS 85 HB2 -0.09 -0.07 -0.07 -0.04 1.87 1.60 1x4fA15 LYS 85 HB3 -0.12 0.09 0.05 -0.04 1.79 1.77 1x4fA15 LYS 85 HG2 0.04 -0.07 -0.06 -0.04 1.46 1.33 1x4fA15 LYS 85 HG3 0.08 0.15 -0.15 -0.04 1.46 1.49 1x4fA15 LYS 85 HD2 0.01 0.05 0.06 -0.04 1.69 1.76 1x4fA15 LYS 85 HD3 0.03 -0.06 0.01 -0.04 1.68 1.63 1x4fA15 LYS 85 HE2 0.08 -0.03 0.04 -0.04 2.99 3.04 1x4fA15 LYS 85 HE3 0.11 -0.06 0.13 -0.04 2.99 3.12 1x4fA15 ALA 86 H 0.07 0.05 0.11 -0.55 8.40 8.08 1x4fA15 ALA 86 HA -0.04 0.18 0.56 -0.75 4.34 4.29 1x4fA15 ALA 86 HB3 0.12 -0.02 0.07 -0.04 1.41 1.54 1x4fA15 LEU 87 H -0.10 0.21 0.27 -0.55 8.37 8.20 1x4fA15 LEU 87 HA 0.10 0.06 0.63 -0.75 4.35 4.39 1x4fA15 LEU 87 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 1x4fA15 LEU 87 HB3 -0.08 0.05 0.12 -0.04 1.64 1.69 1x4fA15 LEU 87 HG 0.11 -0.00 -0.01 -0.04 1.64 1.69 1x4fA15 LEU 87 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 1x4fA15 LEU 87 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66 1x4fA15 TRP 88 H 0.26 0.19 0.14 -0.55 7.97 8.01 1x4fA15 TRP 88 HA 0.03 0.41 1.03 -0.75 4.62 5.34 1x4fA15 TRP 88 HB2 0.02 0.01 0.11 -0.04 3.23 3.33 1x4fA15 TRP 88 HB3 -0.00 -0.16 -0.08 -0.04 3.23 2.95 1x4fA15 TRP 88 HD1 0.01 0.18 -0.21 -0.04 7.22 7.16 1x4fA15 TRP 88 HE1 0.00 -0.01 -0.12 -0.04 10.20 10.04 1x4fA15 TRP 88 HE3 -0.02 -0.11 -0.71 -0.04 7.59 6.72 1x4fA15 TRP 88 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.33 1x4fA15 TRP 88 HZ3 -0.02 0.08 -0.17 -0.04 7.13 6.98 1x4fA15 TRP 88 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.10 1x4fA15 PHE 89 H 0.16 0.58 0.22 -0.55 8.34 8.76 1x4fA15 PHE 89 HA 0.03 0.12 0.90 -0.75 4.62 4.91 1x4fA15 PHE 89 HB2 -0.05 0.03 -0.01 -0.04 3.15 3.07 1x4fA15 PHE 89 HB3 -0.08 0.06 0.12 -0.04 3.06 3.12 1x4fA15 PHE 89 HD2 -0.12 0.02 -0.03 -0.04 7.28 7.11 1x4fA15 PHE 89 HE2 -0.36 -0.03 -0.16 -0.04 7.38 6.80 1x4fA15 PHE 89 HZ -0.67 -0.11 -0.30 -0.04 7.32 6.20 1x4fA15 GLN 90 H -0.05 0.23 0.15 -0.55 8.47 8.24 1x4fA15 GLN 90 HA -0.21 0.04 0.31 -0.75 4.36 3.74 1x4fA15 GLN 90 HB2 -1.32 0.19 -0.33 -0.04 2.15 0.65 1x4fA15 GLN 90 HB3 -0.45 -0.01 0.22 -0.04 2.02 1.75 1x4fA15 GLN 90 HG2 -0.37 0.02 0.03 -0.04 2.40 2.04 1x4fA15 GLN 90 HG3 -1.31 -0.02 -0.14 -0.04 2.39 0.89 1x4fA15 GLN 90 HE21 -0.07 0.01 -0.01 -0.04 6.97 6.86 1x4fA15 GLN 90 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1x4fA15 GLY 91 H 0.04 0.10 -0.28 -0.55 8.43 7.75 1x4fA15 GLY 91 HA2 0.04 0.02 0.18 -0.51 4.01 3.74 1x4fA15 GLY 91 HA3 -0.01 0.08 0.38 -0.51 4.01 3.94 1x4fA15 ARG 92 H 0.26 0.04 -0.57 -0.55 8.46 7.64 1x4fA15 ARG 92 HA 0.41 0.15 0.78 -0.75 4.34 4.93 1x4fA15 ARG 92 HB2 -0.04 0.21 -0.02 -0.04 1.90 2.00 1x4fA15 ARG 92 HB3 0.01 0.07 -0.10 -0.04 1.80 1.75 1x4fA15 ARG 92 HG2 0.09 0.18 -0.24 -0.04 1.67 1.66 1x4fA15 ARG 92 HG3 -0.05 0.02 -0.18 -0.04 1.67 1.41 1x4fA15 ARG 92 HD2 0.02 0.03 -0.15 -0.04 3.22 3.07 1x4fA15 ARG 92 HD3 0.06 0.02 -0.05 -0.04 3.22 3.20 1x4fA15 CYS 93 H -0.23 0.16 0.07 -0.55 8.50 7.95 1x4fA15 CYS 93 HA -1.16 0.25 0.78 -0.75 4.58 3.70 1x4fA15 CYS 93 HB2 -1.69 -0.04 0.06 -0.04 2.97 1.26 1x4fA15 CYS 93 HB3 -0.46 -0.03 0.22 -0.04 2.97 2.66 1x4fA15 VAL 94 H -0.25 0.21 0.22 -0.55 8.24 7.87 1x4fA15 VAL 94 HA -0.12 0.32 0.75 -0.75 4.13 4.33 1x4fA15 VAL 94 HB 0.04 0.01 -0.06 -0.04 2.12 2.07 1x4fA15 VAL 94 HG13 -0.02 -0.05 -0.02 -0.04 0.97 0.83 1x4fA15 VAL 94 HG23 -0.10 0.02 -0.23 -0.04 0.95 0.61 1x4fA15 LYS 95 H -0.14 0.66 0.29 -0.55 8.42 8.67 1x4fA15 LYS 95 HA -0.14 0.13 0.80 -0.75 4.32 4.36 1x4fA15 LYS 95 HB2 -0.13 0.06 0.12 -0.04 1.87 1.87 1x4fA15 LYS 95 HB3 -0.15 -0.10 0.02 -0.04 1.79 1.51 1x4fA15 LYS 95 HG2 -0.12 0.07 -0.02 -0.04 1.46 1.35 1x4fA15 LYS 95 HG3 -0.09 -0.04 -0.02 -0.04 1.46 1.27 1x4fA15 LYS 95 HD2 -0.09 -0.05 -0.18 -0.04 1.69 1.33 1x4fA15 LYS 95 HD3 -0.08 0.07 0.00 -0.04 1.68 1.62 1x4fA15 LYS 95 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.89 1x4fA15 LYS 95 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.80 1x4fA15 VAL 96 H -0.11 0.24 0.18 -0.55 8.24 8.00 1x4fA15 VAL 96 HA -0.15 0.42 1.10 -0.75 4.13 4.75 1x4fA15 VAL 96 HB -0.14 0.01 -0.10 -0.04 2.12 1.84 1x4fA15 VAL 96 HG13 -0.09 0.02 0.05 -0.04 0.97 0.92 1x4fA15 VAL 96 HG23 -0.13 -0.04 -0.27 -0.04 0.95 0.47 1x4fA15 ASP 97 H -0.08 0.71 0.34 -0.55 8.40 8.82 1x4fA15 ASP 97 HA -0.02 0.13 0.87 -0.75 4.63 4.86 1x4fA15 ASP 97 HB2 0.02 0.04 0.01 -0.04 2.71 2.73 1x4fA15 ASP 97 HB3 -0.03 0.08 -0.12 -0.04 2.70 2.59 1x4fA15 LEU 98 H 0.01 0.16 0.16 -0.55 8.37 8.16 1x4fA15 LEU 98 HA 0.05 0.17 0.71 -0.75 4.35 4.52 1x4fA15 LEU 98 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1x4fA15 LEU 98 HB3 0.01 0.06 -0.02 -0.04 1.64 1.66 1x4fA15 LEU 98 HG 0.02 0.01 -0.08 -0.04 1.64 1.55 1x4fA15 LEU 98 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1x4fA15 LEU 98 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 1x4fA15 SER 99 H 0.09 0.70 0.42 -0.55 8.46 9.13 1x4fA15 SER 99 HA -0.01 0.04 0.72 -0.75 4.49 4.48 1x4fA15 SER 99 HB2 0.20 0.05 0.11 -0.04 3.95 4.28 1x4fA15 SER 99 HB3 -0.06 -0.01 -0.03 -0.04 3.93 3.79 1x4fA15 GLU 100 H -0.08 0.07 0.20 -0.55 8.60 8.25 1x4fA15 GLU 100 HA -0.06 0.31 0.61 -0.75 4.29 4.40 1x4fA15 GLU 100 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 1x4fA15 GLU 100 HB3 -0.06 -0.11 0.11 -0.04 1.99 1.89 1x4fA15 GLU 100 HG2 -0.10 0.17 0.07 -0.04 2.34 2.44 1x4fA15 GLU 100 HG3 -0.07 -0.00 0.05 -0.04 2.34 2.28 1x4fA15 LYS 101 H -0.21 -0.05 0.03 -0.55 8.42 7.65 1x4fA15 LYS 101 HA -0.13 0.06 0.32 -0.75 4.32 3.82 1x4fA15 LYS 101 HB2 -0.32 -0.01 0.13 -0.04 1.87 1.63 1x4fA15 LYS 101 HB3 -0.94 -0.13 0.08 -0.04 1.79 0.76 1x4fA15 LYS 101 HG2 -0.07 0.03 0.02 -0.04 1.46 1.40 1x4fA15 LYS 101 HG3 -0.13 -0.01 0.00 -0.04 1.46 1.29 1x4fA15 LYS 101 HD2 0.17 -0.05 -0.14 -0.04 1.69 1.63 1x4fA15 LYS 101 HD3 0.04 0.05 -0.38 -0.04 1.68 1.35 1x4fA15 LYS 101 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1x4fA15 LYS 101 HE3 0.12 -0.04 -0.06 -0.04 2.99 2.97 1x4fA15 TYR 102 H -0.75 -0.02 -0.21 -0.55 8.29 6.76 1x4fA15 TYR 102 HA -0.09 0.00 0.43 -0.75 4.56 4.15 1x4fA15 TYR 102 HB2 -0.15 0.04 -0.18 -0.04 3.06 2.73 1x4fA15 TYR 102 HB3 -0.18 -0.03 -0.11 -0.04 2.98 2.63 1x4fA15 TYR 102 HD2 -0.34 0.04 -0.13 -0.04 7.15 6.67 1x4fA15 TYR 102 HE2 -0.38 0.02 -0.06 -0.04 6.85 6.39 1x4fA15 LYS 103 H 0.04 0.04 0.16 -0.55 8.42 8.10 1x4fA15 LYS 103 HA 0.00 0.27 0.66 -0.75 4.32 4.49 1x4fA15 LYS 103 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 1x4fA15 LYS 103 HB3 -0.01 -0.05 -0.09 -0.04 1.79 1.61 1x4fA15 LYS 103 HG2 -0.02 -0.10 -0.24 -0.04 1.46 1.06 1x4fA15 LYS 103 HG3 -0.03 0.22 -0.15 -0.04 1.46 1.46 1x4fA15 LYS 103 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.47 1x4fA15 LYS 103 HD3 -0.03 -0.06 -0.22 -0.04 1.68 1.33 1x4fA15 LYS 103 HE2 -0.03 0.07 -0.05 -0.04 2.99 2.95 1x4fA15 LYS 103 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1x4fA15 LYS 104 H 0.00 0.10 0.07 -0.55 8.42 8.04 1x4fA15 LYS 104 HA 0.01 0.18 0.48 -0.75 4.32 4.23 1x4fA15 LYS 104 HB2 -0.01 0.05 -0.04 -0.04 1.87 1.84 1x4fA15 LYS 104 HB3 -0.00 0.09 -0.29 -0.04 1.79 1.54 1x4fA15 LYS 104 HG2 -0.02 -0.12 -0.06 -0.04 1.46 1.22 1x4fA15 LYS 104 HG3 -0.02 0.06 -0.28 -0.04 1.46 1.17 1x4fA15 LYS 104 HD2 -0.01 0.06 -0.10 -0.04 1.69 1.59 1x4fA15 LYS 104 HD3 -0.01 -0.02 -0.16 -0.04 1.68 1.44 1x4fA15 LYS 104 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1x4fA15 LYS 104 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 1x4fA15 LEU 105 H -0.01 0.23 -0.04 -0.55 8.37 8.00 1x4fA15 LEU 105 HA -0.11 0.00 0.49 -0.75 4.35 3.98 1x4fA15 LEU 105 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 1x4fA15 LEU 105 HB3 -0.08 0.06 -0.12 -0.04 1.64 1.45 1x4fA15 LEU 105 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 1x4fA15 LEU 105 HD13 0.06 -0.02 -0.35 -0.04 0.93 0.58 1x4fA15 LEU 105 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.50 1x4fA15 VAL 106 H -0.09 0.24 0.17 -0.55 8.24 8.01 1x4fA15 VAL 106 HA -0.05 0.21 0.66 -0.75 4.13 4.19 1x4fA15 VAL 106 HB -0.04 0.04 0.04 -0.04 2.12 2.11 1x4fA15 VAL 106 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.80 1x4fA15 VAL 106 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.84 1x4fA15 SER 107 H -0.11 -0.11 -0.03 -0.55 8.46 7.67 1x4fA15 SER 107 HA -0.08 0.16 0.48 -0.75 4.49 4.29 1x4fA15 SER 107 HB2 -0.07 0.05 0.00 -0.04 3.95 3.90 1x4fA15 SER 107 HB3 -0.06 0.16 -0.09 -0.04 3.93 3.89 1x4fA15 GLY 108 H -0.14 0.00 0.06 -0.55 8.43 7.80 1x4fA15 GLY 108 HA2 -0.29 -0.02 0.32 -0.51 4.01 3.51 1x4fA15 GLY 108 HA3 -0.16 0.28 0.82 -0.51 4.01 4.44 1x4fA15 PRO 109 HA -0.12 0.03 0.46 -0.51 4.44 4.29 1x4fA15 PRO 109 HB2 -0.10 -0.03 -0.03 -0.04 2.28 2.08 1x4fA15 PRO 109 HB3 -0.19 0.04 0.07 -0.04 2.02 1.90 1x4fA15 PRO 109 HG2 -0.21 0.05 0.05 -0.04 2.03 1.87 1x4fA15 PRO 109 HG3 -0.56 0.04 0.03 -0.04 2.03 1.50 1x4fA15 PRO 109 HD2 -0.38 0.13 0.14 -0.04 3.68 3.52 1x4fA15 PRO 109 HD3 -0.62 0.08 0.12 -0.04 3.65 3.19 1x4fA15 SER 110 H -0.06 0.11 0.17 -0.55 8.46 8.14 1x4fA15 SER 110 HA -0.04 0.07 0.33 -0.75 4.49 4.10 1x4fA15 SER 110 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.00 1x4fA15 SER 110 HB3 -0.02 0.01 0.01 -0.04 3.93 3.90 1x4fA15 SER 111 H -0.02 -0.09 -0.32 -0.55 8.46 7.48 1x4fA15 SER 111 HA 0.01 -0.06 0.26 -0.75 4.49 3.94 1x4fA15 SER 111 HB2 -0.01 0.27 -0.49 -0.04 3.95 3.69 1x4fA15 SER 111 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.90 1x4fA15 GLY 112 H 0.02 0.06 0.02 -0.55 8.43 7.98 1x4fA15 GLY 112 HA2 0.02 0.06 0.14 -0.51 4.01 3.72 1x4fA15 GLY 112 HA3 0.01 0.26 0.60 -0.51 4.01 4.38